1,2,3,4,5,6-hexabora-7-baracyclohepta-1,3,5-triene

• ChemBase ID: 151833
• Molecular Formular: B6BaH6
• Molecular Mass: 208.24064
• Monoisotopic Mass: 210.00802959
• SMILES: [BH]1=[BH][BH]=[BH][BH]=[BH][Ba]1
• Canonical SMILES: [BH]1=[BH][BH]=[BH][BH]=[BH][Ba]1
• InChI: InChI=1S/B6.Ba/c1-3-5-6-4-2;/q+2;-2
• InChIKey: GHLAQWYUHOMWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6-hexabora-7-baracyclohepta-1,3,5-triene
• IUPAC Traditional name: 1,2,3,4,5,6-hexabora-7-baracyclohepta-1,3,5-triene
• Synonyms: Barium hexaboride; 六硼化钡

Database IDs

• CAS Number: 12046-08-1
• EC Number: 234-965-6
• PubChem SID: 162245979
• PubChem CID: 71311533

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.4
• LogD (pH = 7.4): 6.4
• Log P: 6.4
• Molar Refractivity: 0.0 cm^3
• Polarizability: 14.787787 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 4.36 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1564 6.1/PG 2

Product Information

• Particle Size: -100 mesh
• Linear Formula: BaB6

DETAILS

Sigma Aldrich - 394793

Packaging
25 g in glass bottle